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CHEMDIV-ZINC05043380

MMsINC code: MMs00982771

Type: Ionized
Formula: C₂₅H₂₉FN₃O₂+

SMILES:

Fc1ccc(cc1)CNC(=O)C1CC[NH+](CC1)Cc1nc(oc1C)-c1ccccc1C

InChI:

InChI=1/C25H28FN3O2/c1-17-5-3-4-6-22(17)25-28-23(18(2)31-25)16-29-13-11-20(12-14-29)24(30)27-15-19-7-9-21(26)10-8-19/h3-10,20H,11-16H2,1-2H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.524 g/mol	logS: -6.21667	SlogP: 3.74164	Reactive groups: 0

Topological Properties
Globularity: 0.110404	Sterimol/B1: 2.61456	Sterimol/B2: 4.34726	Sterimol/B3: 6.60279
Sterimol/B4: 7.04045	Sterimol/L: 18.7377

Surface and Volume Properties
Accessible surface: 755.732	Positive charged surface: 495.231	Negative charged surface: 260.501	Volume: 423.25
Hydrophobic surface: 686.88	Hydrophilic surface: 68.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00982770
CHEMDIV-ZINC05043380